data_F0Z # _chem_comp.id F0Z _chem_comp.name "2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-16 _chem_comp.pdbx_modified_date 2019-01-11 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 192.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0Z _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6GJK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal F0Z C1 C1 C 0 1 Y N N 17.718 36.935 42.024 2.863 0.481 0.001 C1 F0Z 1 F0Z S S1 S 0 1 N N N 18.394 35.705 44.367 0.760 2.234 0.058 S F0Z 2 F0Z C C2 C 0 1 Y N N 18.541 36.003 42.656 1.481 0.626 0.017 C F0Z 3 F0Z C5 C3 C 0 1 Y N N 19.478 35.359 41.876 0.663 -0.513 0.001 C5 F0Z 4 F0Z C4 C4 C 0 1 Y N N 19.608 35.619 40.521 1.246 -1.780 -0.031 C4 F0Z 5 F0Z C3 C5 C 0 1 Y N N 18.780 36.548 39.899 2.619 -1.906 -0.047 C3 F0Z 6 F0Z C2 C6 C 0 1 Y N N 17.826 37.203 40.662 3.425 -0.778 -0.036 C2 F0Z 7 F0Z C6 C7 C 0 1 N N N 20.382 34.340 42.457 -0.808 -0.372 0.018 C6 F0Z 8 F0Z N1 N1 N 0 1 N N N 19.853 33.147 42.769 -1.586 -1.510 0.007 N1 F0Z 9 F0Z C9 C8 C 0 1 N N N 20.668 32.071 43.300 -3.020 -1.387 0.311 C9 F0Z 10 F0Z C8 C9 C 0 1 N N N 22.131 32.262 42.925 -3.539 -0.139 -0.419 C8 F0Z 11 F0Z C7 C10 C 0 1 N N N 22.603 33.705 43.182 -2.756 1.076 0.083 C7 F0Z 12 F0Z N N2 N 0 1 N N N 21.597 34.607 42.633 -1.322 0.815 0.049 N F0Z 13 F0Z H1 H1 H 0 1 N N N 16.977 37.463 42.607 3.497 1.355 0.013 H1 F0Z 14 F0Z H2 H2 H 0 1 N N N 17.418 36.497 44.696 0.623 2.537 -1.246 H2 F0Z 15 F0Z H3 H3 H 0 1 N N N 20.357 35.097 39.944 0.622 -2.662 -0.044 H3 F0Z 16 F0Z H4 H4 H 0 1 N N N 18.879 36.755 38.844 3.068 -2.887 -0.072 H4 F0Z 17 F0Z H5 H5 H 0 1 N N N 17.166 37.922 40.200 4.499 -0.887 -0.048 H5 F0Z 18 F0Z H6 H6 H 0 1 N N N 18.874 32.996 42.632 -1.196 -2.374 -0.197 H6 F0Z 19 F0Z H7 H7 H 0 1 N N N 20.576 32.057 44.396 -3.551 -2.271 -0.044 H7 F0Z 20 F0Z H8 H8 H 0 1 N N N 20.313 31.114 42.890 -3.164 -1.275 1.385 H8 F0Z 21 F0Z H9 H9 H 0 1 N N N 22.258 32.031 41.857 -3.386 -0.256 -1.492 H9 F0Z 22 F0Z H10 H10 H 0 1 N N N 22.745 31.574 43.525 -4.600 -0.003 -0.210 H10 F0Z 23 F0Z H11 H11 H 0 1 N N N 23.570 33.876 42.686 -2.982 1.935 -0.549 H11 F0Z 24 F0Z H12 H12 H 0 1 N N N 22.710 33.877 44.263 -3.053 1.296 1.108 H12 F0Z 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal F0Z C3 C4 DOUB Y N 1 F0Z C3 C2 SING Y N 2 F0Z C4 C5 SING Y N 3 F0Z C2 C1 DOUB Y N 4 F0Z C5 C6 SING N N 5 F0Z C5 C DOUB Y N 6 F0Z C1 C SING Y N 7 F0Z C6 N DOUB N N 8 F0Z C6 N1 SING N N 9 F0Z N C7 SING N N 10 F0Z C S SING N N 11 F0Z N1 C9 SING N N 12 F0Z C8 C7 SING N N 13 F0Z C8 C9 SING N N 14 F0Z C1 H1 SING N N 15 F0Z S H2 SING N N 16 F0Z C4 H3 SING N N 17 F0Z C3 H4 SING N N 18 F0Z C2 H5 SING N N 19 F0Z N1 H6 SING N N 20 F0Z C9 H7 SING N N 21 F0Z C9 H8 SING N N 22 F0Z C8 H9 SING N N 23 F0Z C8 H10 SING N N 24 F0Z C7 H11 SING N N 25 F0Z C7 H12 SING N N 26 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor F0Z InChI InChI 1.03 "InChI=1S/C10H12N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)" F0Z InChIKey InChI 1.03 DUHDUYRXLGSMLQ-UHFFFAOYSA-N F0Z SMILES_CANONICAL CACTVS 3.385 Sc1ccccc1C2=NCCCN2 F0Z SMILES CACTVS 3.385 Sc1ccccc1C2=NCCCN2 F0Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C2=NCCCN2)S" F0Z SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C2=NCCCN2)S" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier F0Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F0Z "Create component" 2018-05-16 EBI F0Z "Initial release" 2019-01-16 RCSB #